1-O-[(E)-3-[3-hydroxy-5-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enyl] 5-O-methyl 3-hydroxy-3-methylpentanedioate
| Internal ID | 2c0636d7-bac4-4cc2-928e-b967bcfd5e6d |
| Taxonomy | Lipids and lipid-like molecules > Saccharolipids |
| IUPAC Name | 1-O-[(E)-3-[3-hydroxy-5-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enyl] 5-O-methyl 3-hydroxy-3-methylpentanedioate |
| SMILES (Canonical) | CC(CC(=O)OC)(CC(=O)OCC=CC1=CC(=C(C(=C1)OC)OC2C(C(C(C(O2)CO)O)O)O)O)O |
| SMILES (Isomeric) | CC(CC(=O)OC)(CC(=O)OC/C=C/C1=CC(=C(C(=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O |
| InChI | InChI=1S/C23H32O13/c1-23(31,9-16(26)33-3)10-17(27)34-6-4-5-12-7-13(25)21(14(8-12)32-2)36-22-20(30)19(29)18(28)15(11-24)35-22/h4-5,7-8,15,18-20,22,24-25,28-31H,6,9-11H2,1-3H3/b5-4+/t15-,18-,19+,20-,22+,23?/m1/s1 |
| InChI Key | NLGNIMSESLPIFG-RBUWDIGISA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H32O13 |
| Molecular Weight | 516.50 g/mol |
| Exact Mass | 516.18429107 g/mol |
| Topological Polar Surface Area (TPSA) | 202.00 Ų |
| XlogP | -1.00 |
| There are no found synonyms. |
![2D Structure of 1-O-[(E)-3-[3-hydroxy-5-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enyl] 5-O-methyl 3-hydroxy-3-methylpentanedioate](https://plantaedb.com/storage/docs/compounds/2023/11/1483d0c0-86c1-11ee-aa0b-757cf8553b6a.jpg "2D Structure of 1-O-[(E)-3-[3-hydroxy-5-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enyl] 5-O-methyl 3-hydroxy-3-methylpentanedioate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.21% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.34% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.16% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.84% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.49% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.31% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.57% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.60% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.96% | 86.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.42% | 96.90% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.45% | 86.92% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.29% | 94.33% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.69% | 82.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.03% | 91.07% |
| CHEMBL5028 | O14672 | ADAM10 | 80.55% | 97.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.05% | 96.61% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Wahlenbergia marginata |
| PubChem | 101701147 |
| LOTUS | LTS0071996 |
| wikiData | Q105181321 |